[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-[(2-aminoacetyl)amino]benzoate;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate

C57H67F2N11O12S2 — CID 91602745

About [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-[(2-aminoacetyl)amino]benzoate;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate

[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-[(2-aminoacetyl)amino]benzoate;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate (PubChem CID 91602745) has the molecular formula C57H67F2N11O12S2 and a molecular weight of 1200.36 g/mol. Its IUPAC name is [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-[(2-aminoacetyl)amino]benzoate;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate.

Molecular Properties

• Compound Name: [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-[(2-aminoacetyl)amino]benzoate;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate
• PubChem CID: 91602745
• Molecular Formula: C57H67F2N11O12S2
• Molecular Weight: 1200.36 g/mol
• Exact Mass: 1199.44
• IUPAC Name: [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-[(2-aminoacetyl)amino]benzoate;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate
• SMILES: CCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCN(c3ccc(N4C[C@H](CNC(=S)CC)OC4=O)cc3F)CC2)cc1.CCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)COC(=O)c4ccc(NC(=O)CN)cc4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C29H34FN5O6S.C28H33FN6O6S/c1-3-25(36)32-20-7-5-19(6-8-20)28(38)40-18-27(37)34-13-11-33(12-14-34)24-10-9-21(15-23(24)30)35-17-22(41-29(35)39)16-31-26(42)4-2;1-2-25(42)31-15-21-16-35(28(39)41-21)20-7-8-23(22(29)13-20)33-9-11-34(12-10-33)26(37)17-40-27(38)18-3-5-19(6-4-18)32-24(36)14-30/h5-10,15,22H,3-4,11-14,16-18H2,1-2H3,(H,31,42)(H,32,36);3-8,13,21H,2,9-12,14-17,30H2,1H3,(H,31,42)(H,32,36)/t22-;21-/m00/s1
• InChIKey: GUSXRFPSSSDKHP-RANJIIOLSA-N
• XLogP: 5.21
• TPSA: 267.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1200.36
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-[(2-aminoacetyl)amino]benzoate;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate?

The IUPAC name of [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-[(2-aminoacetyl)amino]benzoate;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate (CID 91602745) is [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-[(2-aminoacetyl)amino]benzoate;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate.

What is the SMILES notation for [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-[(2-aminoacetyl)amino]benzoate;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate?

The canonical SMILES for [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-[(2-aminoacetyl)amino]benzoate;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate is CCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCN(c3ccc(N4C[C@H](CNC(=S)CC)OC4=O)cc3F)CC2)cc1.CCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)COC(=O)c4ccc(NC(=O)CN)cc4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-[(2-aminoacetyl)amino]benzoate;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate?

The InChIKey is GUSXRFPSSSDKHP-RANJIIOLSA-N. The full InChI is InChI=1S/C29H34FN5O6S.C28H33FN6O6S/c1-3-25(36)32-20-7-5-19(6-8-20)28(38)40-18-27(37)34-13-11-33(12-14-34)24-10-9-21(15-23(24)30)35-17-22(41-29(35)39)16-31-26(42)4-2;1-2-25(42)31-15-21-16-35(28(39)41-21)20-7-8-23(22(29)13-20)33-9-11-34(12-10-33)26(37)17-40-27(38)18-3-5-19(6-4-18)32-24(36)14-30/h5-10,15,22H,3-4,11-14,16-18H2,1-2H3,(H,31,42)(H,32,36);3-8,13,21H,2,9-12,14-17,30H2,1H3,(H,31,42)(H,32,36)/t22-;21-/m00/s1.

What are the key properties of [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-[(2-aminoacetyl)amino]benzoate;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate?

[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-[(2-aminoacetyl)amino]benzoate;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate has a molecular weight of 1200.36 g/mol, XLogP of 5.21, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-[(2-aminoacetyl)amino]benzoate;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate is sourced from PubChem (CID 91602745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).